methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 366136
• 分子式: C25H30N6O4
• 平均质量: 478.5435
• 单一同位素质量: 478.23285347
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(CCn1nccc1)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC(CCn1cccn1)C
• InChI: InChI=1S/C25H30N6O4/c1-16(2)14-31-22(25(33)34-4)21(29-24(32)18-7-11-35-15-18)20-12-19(13-26-23(20)31)28-17(3)6-10-30-9-5-8-27-30/h5,7-9,11-13,15-17,28H,6,10,14H2,1-4H3,(H,29,32)
• InChIKey: CZCGZEBEFZVSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-{[4-(pyrazol-1-yl)butan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(3-furoylamino)-1-isobutyl-5-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.134538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6637583
• LogD (pH = 7.4): 3.6741366
• Log P: 3.674279
• 摩尔折射率: 146.0012 cm^3
• 极化性: 50.024643 Å^3
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.51
• LOG S: -6.56
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 9